1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

• ChemBase ID: 278929
• Molecular Formular: C12H14O2S2
• Molecular Mass: 254.36836
• Monoisotopic Mass: 254.04352169
• SMILES: C(=C(SC)SC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: CSC(=CC(=O)c1ccc(cc1)OC)SC
• InChI: InChI=1S/C12H14O2S2/c1-14-10-6-4-9(5-7-10)11(13)8-12(15-2)16-3/h4-8H,1-3H3
• InChIKey: VQUUGQMOOHOVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
• Synonyms: 1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00833849
• PubChem SID: 164334839
• PubChem CID: 10682394

CALCULATED PROPERTIES

• Acid pKa: 13.810729
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6182313
• LogD (pH = 7.4): 3.618231
• Log P: 3.6182313
• Molar Refractivity: 82.3839 cm^3
• Polarizability: 28.020546 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%